4H-1-Benzopyran-8-carboxylicacid, 3-methyl-4-oxo-2-phenyl-

The 3-Methylflavone-8-carboxylic acid, with the CAS registry number 3468-01-7, is also known as 8-Carboxy-3-methylflavone. It belongs to the product categories of Pharmaceutical Raw Materials; Pharmaceutical Material and Intermeidates; Di-substituted Flavones; All Inhibitors; Inhibitors; Heterocycles; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. Its EINECS registry number is 222-425-2. This chemical's molecular formula is C₁₇H₁₂O₄ and molecular weight is 280.27. What's more, its IUPAC name is called 3-Methyl-4-oxo-2-phenylchromene-8-carboxylic acid. It is the main active metabolite of flavoxate hydrochloride in human.

Physical properties about 3-Methylflavone-8-carboxylic acid are: (1)ACD/LogP: 3.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.94; (4)ACD/LogD (pH 7.4): 0.33; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.42; (8)ACD/KOC (pH 7.4): 1.35; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.642; (14)Molar Refractivity: 75.84 cm³; (15)Molar Volume: 209.7 cm³; (16)Surface Tension: 55.4 dyne/cm; (17)Density: 1.335 g/cm³; (18)Flash Point: 183.3 °C; (19)Enthalpy of Vaporization: 79.05 kJ/mol; (20)Boiling Point: 485.1 °C at 760 mmHg; (21)Vapour Pressure: 3.2E-10 mmHg at 25 °C.

Preparation of 3-Methylflavone-8-carboxylic acid: this chemical can be prepared by 8-Formyl-3-methyl-2-phenyl-4H-1-benzopyran-4-one. This reaction needs reagent H₂O₂ and solvent butan-2-one at temperature of 90 - 95 °C. The reaction time is 44 hours. The yield is 85 %.

Uses of 3-Methylflavone-8-carboxylic acid: it is used to produce other chemicals. For example, it can react with 1-(3-Chloro-propyl)-piperidine; hydrochloride to get 3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid 3-piperidin-1-yl-propyl ester. The reaction occurs with reagent KOH, solvents methanol, propan-2-ol and other condition of heating for 30 min. The yield is 32 %.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c3cccc1c3O/C(=C(\C1=O)C)c2ccccc2
(2) InChI: InChI=1S/C17H12O4/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11/h2-9H,1H3,(H,19,20)
(3) InChIKey: KMMBBZOSQNLLMN-UHFFFAOYSA-N